title: Density functional theory studies on vibrational and electronic spectra of 2-chloro-6-methoxypyridine.
abstract: The Fourier transform infrared (FTIR) and FT-Raman spectra of 2-chloro-6-methoxypyridine have been recorded in the range 3700-400 and 3700-100 cm(-1), respectively. The complete vibrational assignment and analysis of the fundamental modes of the compound was carried out using the observed FTIR and FT-Raman data. The vibrational frequencies determined experimentally were compared with the theoretical frequencies computed by DFT gradient calculations (B3LYP method) employing the 6-31G(d,p), cc-pVTZ and/6-311++G(d,p) basis sets for the optimised geometry of the compound. The geometry and normal modes of vibration obtained from the DFT methods are in good agreement with the experimental data. The normal co-ordinate analysis was also carried out using DFT force fields utilising Wilson's FG matrix method. The influence of the substituents bulky chlorine atom and the methoxy group on the spectral characteristics of the compound has been discussed. The electronic spectrum determined by TD-DFT method is compared with the observed electronic spectrum.
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry, India. varjunftir@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Arjunan
authors.forename: A Suja Ravi
authors.initials: AS
authors.lastname: Isaac
authors.forename: T
authors.initials: T
authors.lastname: Rani
authors.forename: C V
authors.initials: CV
authors.lastname: Mythili
authors.forename: S
authors.initials: S
authors.lastname: Mohan
mesh_terms: D004583:Electrons; D008956:Models, Chemical; D008968:Molecular Conformation; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D011725:Pyridines